1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride

C12H18ClF2N5 — CID 126963870

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
SMILESCc1nn(C)cc1CNCc1ccn(CC(F)F)n1.Cl
InChIInChI=1S/C12H17F2N5.ClH/c1-9-10(7-18(2)16-9)5-15-6-11-3-4-19(17-11)8-12(13)14;/h3-4,7,12,15H,5-6,8H2,1-2H3;1H
InChIKeyODASYXNSNSWUDS-UHFFFAOYSA-N
MW305.76 g/mol
LogP1.90
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride (PubChem CID 126963870) has the molecular formula C12H18ClF2N5 and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
PubChem CID126963870
Molecular FormulaC12H18ClF2N5
Molecular Weight305.76 g/mol
Exact Mass305.12
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
SMILESCc1nn(C)cc1CNCc1ccn(CC(F)F)n1.Cl
InChIInChI=1S/C12H17F2N5.ClH/c1-9-10(7-18(2)16-9)5-15-6-11-3-4-19(17-11)8-12(13)14;/h3-4,7,12,15H,5-6,8H2,1-2H3;1H
InChIKeyODASYXNSNSWUDS-UHFFFAOYSA-N
XLogP1.90
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(2-methylpropyl)pyrazol-3-yl]methanamine
CID 122166657
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride
CID 126968344
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126966474
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[1-(2-methylpropyl)pyrazol-3-yl]methanamine
CID 122167168
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine
CID 122168966
N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(1-propylpyrazol-3-yl)methanamine;hydrochloride
CID 126966916
N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride
CID 126967207
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile
CID 112705360
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(1-propylpyrazol-3-yl)methanamine
CID 122167663
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 112668570
1-(1,3-dimethylpyrazol-4-yl)-N-[(5-fluoro-1-methylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 171156649

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride (CID 126963870) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride is Cc1nn(C)cc1CNCc1ccn(CC(F)F)n1.Cl.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride?
The InChIKey is ODASYXNSNSWUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N5.ClH/c1-9-10(7-18(2)16-9)5-15-6-11-3-4-19(17-11)8-12(13)14;/h3-4,7,12,15H,5-6,8H2,1-2H3;1H.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride has a molecular weight of 305.76 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride is sourced from PubChem (CID 126963870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).